1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid

C24H30F3N5O5 — CID 155833513

IUPAC1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O3.C2HF3O2/c1-2-9-23-21(28)20-25-24-19-5-6-22(14-27(19)20)7-10-26(11-8-22)13-16-3-4-17-18(12-16)30-15-29-17;3-2(4,5)1(6)7/h3-4,12H,2,5-11,13-15H2,1H3,(H,23,28);(H,6,7)
InChIKeyRHMQNEKWHIIEAI-UHFFFAOYSA-N
MW525.53 g/mol
LogP3.01
Rot. Bonds5

About 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid

1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155833513) has the molecular formula C24H30F3N5O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155833513
Molecular FormulaC24H30F3N5O5
Molecular Weight525.53 g/mol
Exact Mass525.22
IUPAC Name1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O3.C2HF3O2/c1-2-9-23-21(28)20-25-24-19-5-6-22(14-27(19)20)7-10-26(11-8-22)13-16-3-4-17-18(12-16)30-15-29-17;3-2(4,5)1(6)7/h3-4,12H,2,5-11,13-15H2,1H3,(H,23,28);(H,6,7)
InChIKeyRHMQNEKWHIIEAI-UHFFFAOYSA-N
XLogP3.01
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-cyclopentyl-1'-[(4-fluorophenyl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155834040
N-[2-(dimethylamino)ethyl]-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155844040
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
N-(cyclopropylmethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155851097
7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71448451
N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866108
1-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844851
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
CID 29256859
(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127021607
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
2-(1,3-benzodioxol-5-ylmethyl)-7-ethoxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155843303

Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155833513) is 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RHMQNEKWHIIEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.C2HF3O2/c1-2-9-23-21(28)20-25-24-19-5-6-22(14-27(19)20)7-10-26(11-8-22)13-16-3-4-17-18(12-16)30-15-29-17;3-2(4,5)1(6)7/h3-4,12H,2,5-11,13-15H2,1H3,(H,23,28);(H,6,7).
What are the key properties of 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzodioxol-5-ylmethyl)-N-propylspiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).